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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL71685
CHEMBL71685
Compound Name DALTROBAN
ChEMBL Synonyms BM 13.505 | BM-13505 | Daltroban | SK&F 96148
Max Phase 0
Trade Names
Molecular Formula C16H16ClNO4S

Additional synonyms for CHEMBL71685 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
Standard InChI InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9- ...
Download InChI
Standard InChI Key IULOBWFWYDMECP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL71685

Molecule Features

CHEMBL71685 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DALTROBAN
The Cochrane Collaboration DALTROBAN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL71685. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 1.000
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 1.000
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.999
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.999
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.996
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.994
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.993
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.982
CHEMBL2285 ADAMTS5 Homo sapiens 0.982
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.978
CHEMBL2337 Glycine transporter 1 Homo sapiens 0.972



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3156 Thromboxane A2 receptor Rattus norvegicus 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 1.000
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.999
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.999
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.999
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 0.999
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.999
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.998
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.998
CHEMBL2285 ADAMTS5 Homo sapiens 0.997
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.995
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.991
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.991
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.988
CHEMBL2337 Glycine transporter 1 Homo sapiens 0.952

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
353.8 353.0489 2.49 7 83.47 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.33 - 2.68 -.31 2 23 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL71685. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IULOBWFWYDMECP-UHFFFAOYSA-N
PubChem SID: 144205815 SID: 170466199

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL71685



ACToR 93-32-3 79094-20-5 105218-03-9
BindingDB 50002805
eMolecules 537617
EPA CompTox Dashboard DTXSID6046501
FDA SRS S25VDY08ZC
Guide to Pharmacology 1986
IBM Patent System 9CE3ABECC796BA240B005A240EBC1A9B
MolPort MolPort-003-941-147
Nikkaji J153.943D
PDBe A90
PubChem 54343
PubChem: Drugs of the Future 12013863
PubChem: Thomson Pharma 14827916
SureChEMBL SCHEMBL309160
ZINC ZINC000000608296

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IULOBWFWYDMECP-UHFFFAOYSA-N spacer
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